(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid

C79H136N14O14S — CID 78323285

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 78323285) has the molecular formula C79H136N14O14S and a molecular weight of 1538.11 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 78323285
• Molecular Formula: C79H136N14O14S
• Molecular Weight: 1538.11 g/mol
• Exact Mass: 1537.01
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3cnc(NCCCC)nc32)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H136N14O14S/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-42-68(95)106-55-61(107-69(96)43-32-30-28-26-24-22-20-18-16-14-12-9-6-2)56-108-57-62(82)73(99)90-67(54-94)76(102)88-63(39-33-36-48-80)74(100)86-58(4)71(97)87-64(75(101)89-65(77(103)104)41-34-37-49-81)40-35-38-51-83-72(98)60-46-44-59(45-47-60)53-93-70-66(91-79(93)105)52-85-78(92-70)84-50-10-7-3/h44-47,52,58,61-65,67,94H,5-43,48-51,53-57,80-82H2,1-4H3,(H,83,98)(H,86,100)(H,87,97)(H,88,102)(H,89,101)(H,90,99)(H,91,105)(H,103,104)(H,84,85,92)/t58-,61?,62-,63-,64-,65-,67-/m0/s1
• InChIKey: DAHAHMJUZAIWPO-UPMIEJEPSA-N
• XLogP: 9.54
• TPSA: 438.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 67
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.11
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid (CID 78323285) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3cnc(NCCCC)nc32)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is DAHAHMJUZAIWPO-UPMIEJEPSA-N. The full InChI is InChI=1S/C79H136N14O14S/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-42-68(95)106-55-61(107-69(96)43-32-30-28-26-24-22-20-18-16-14-12-9-6-2)56-108-57-62(82)73(99)90-67(54-94)76(102)88-63(39-33-36-48-80)74(100)86-58(4)71(97)87-64(75(101)89-65(77(103)104)41-34-37-49-81)40-35-38-51-83-72(98)60-46-44-59(45-47-60)53-93-70-66(91-79(93)105)52-85-78(92-70)84-50-10-7-3/h44-47,52,58,61-65,67,94H,5-43,48-51,53-57,80-82H2,1-4H3,(H,83,98)(H,86,100)(H,87,97)(H,88,102)(H,89,101)(H,90,99)(H,91,105)(H,103,104)(H,84,85,92)/t58-,61?,62-,63-,64-,65-,67-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1538.11 g/mol, XLogP of 9.54, 67 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 78323285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).